R J Needs et al 2010 J. Phys.: Condens. Matter 22 023201 doi:10.1088/0953-8984/22/2/023201
Continuum variational and diffusion quantum Monte Carlo calculations
REVIEW ARTICLER J Needs, M D Towler, N D Drummond and P López Ríos
Show affiliationsTOPICAL REVIEW
This topical review describes the methodology of continuum variational and diffusion quantum Monte Carlo calculations. These stochastic methods are based on many-body wavefunctions and are capable of achieving very high accuracy. The algorithms are intrinsically parallel and well suited to implementation on petascale computers, and the computational cost scales as a polynomial in the number of particles. A guide to the systems and topics which have been investigated using these methods is given. The bulk of the article is devoted to an overview of the basic quantum Monte Carlo methods, the forms and optimization of wavefunctions, performing calculations under periodic boundary conditions, using pseudopotentials, excited-state calculations, sources of calculational inaccuracy, and calculating energy differences and forces.
- PACS
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71.18.+y Fermi surface: calculations and measurements; effective mass, g factor
71.15.Mb Density functional theory, local density approximation, gradient and other corrections
- Subjects
- Dates
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Issue 2 (20 January 2010)
Received 7 August 2009, in final form 13 November 2009
Published 10 December 2009
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Continuum variational and diffusion quantum Monte Carlo calculations
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